6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol

C7H4BrF4NO — CID 99770471

IUPAC6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol
SMILESNc1cc(Br)c(F)c(C(F)(F)F)c1O
InChIInChI=1S/C7H4BrF4NO/c8-2-1-3(13)6(14)4(5(2)9)7(10,11)12/h1,14H,13H2
InChIKeyJLKMILZZAYAJEB-UHFFFAOYSA-N
MW274.01 g/mol
LogP2.89
Rot. Bonds

About 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol

6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol (PubChem CID 99770471) has the molecular formula C7H4BrF4NO and a molecular weight of 274.01 g/mol. Its IUPAC name is 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol
PubChem CID99770471
Molecular FormulaC7H4BrF4NO
Molecular Weight274.01 g/mol
Exact Mass272.94
IUPAC Name6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol
SMILESNc1cc(Br)c(F)c(C(F)(F)F)c1O
InChIInChI=1S/C7H4BrF4NO/c8-2-1-3(13)6(14)4(5(2)9)7(10,11)12/h1,14H,13H2
InChIKeyJLKMILZZAYAJEB-UHFFFAOYSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.01
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol?
The IUPAC name of 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol (CID 99770471) is 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol.
What is the SMILES notation for 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol?
The canonical SMILES for 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol is Nc1cc(Br)c(F)c(C(F)(F)F)c1O.
What is the InChIKey of 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol?
The InChIKey is JLKMILZZAYAJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF4NO/c8-2-1-3(13)6(14)4(5(2)9)7(10,11)12/h1,14H,13H2.
What are the key properties of 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol?
6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol has a molecular weight of 274.01 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-bromo-3-fluoro-2-(trifluoromethyl)phenol is sourced from PubChem (CID 99770471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).